ChemSpider 2D Image | trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | C17H19N5O

trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID30827436
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclohexanecarbonitrile, 4-[2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl]-, trans- [ACD/Index Name]
trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexancarbonitril [German] [ACD/IUPAC Name]
trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile [ACD/IUPAC Name]
trans-4-{2-[(1R)-1-Hydroxyéthyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
10.1021/jm4004895
1315490-71-1 [RN]
1J5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 635.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.1±31.5 °C
Index of Refraction: 1.758
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.44
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.10
ACD/KOC (pH 7.4): 154.28
Polar Surface Area: 91 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 210.3±7.0 cm3

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